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MMsINC code: MMs01873367

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H15N3O4/c23-17-13-6-2-4-8-15(13)21-19(26)22(17)16(18(24)25)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,16,20H,9H2,(H,21,26)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2937 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -3.94702	SlogP: 2.85147	Reactive groups: 0

Topological Properties
Globularity: 0.159979	Sterimol/B1: 2.92809	Sterimol/B2: 4.18302	Sterimol/B3: 4.82812
Sterimol/B4: 7.30293	Sterimol/L: 14.2659

Surface and Volume Properties
Accessible surface: 552.094	Positive charged surface: 304.638	Negative charged surface: 244.66	Volume: 311
Hydrophobic surface: 361.243	Hydrophilic surface: 190.851

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01873368
IBS-ZINC03985179